[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C23H19ClFNO3 — CID 7820802

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C23H19ClFNO3/c24-19-12-7-13-20(25)22(19)23(28)29-16-21(27)26(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyNHFCBIRLSDTJTM-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.86
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7820802) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID7820802
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C23H19ClFNO3/c24-19-12-7-13-20(25)22(19)23(28)29-16-21(27)26(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyNHFCBIRLSDTJTM-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 17426420
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4845023
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076822
propyl 2-chloro-6-fluorobenzoate
CID 43389524
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 55397647
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
CID 108896524
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9414878

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 7820802) is [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(F)cccc1Cl.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is NHFCBIRLSDTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c24-19-12-7-13-20(25)22(19)23(28)29-16-21(27)26(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 411.86 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).